Molecule card · MolClass #23420

217

217: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 23420
InChIKey: KRQCEDRNKDJZOG-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C(CSc1ccc(cc1)Cl)N3C(=O)N4CC=CC(C(=O)NCc2ccc(N)nc2(C))N4(C3(=O))
Standard InChI: InChI=1S/C24H25ClN6O5S/c1-14-15(5-10-20(26)28-14)12-27-21(32)18-4-3-11-29-23(34)30(24(35)31(18)29)19(22(33)36-2)13-37-17-8-6-16(25)7-9-17/h3-10,18-19H,11-13H2,1-2H3,(H2,26,28)(H,27,32)
Stored Murcko scaffold: n1cccc(c1)CN[CH]C2C=CCn3cn(cn32)CCSc4ccccc4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

213#18729
223#18739
226#18746
238#18754
228#18834
222#18902
2183#20645
2239#20692
2199#21576
3813#22186
207#22745
4944#23265
2226#23411

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 545.012 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.986; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 217